ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52920120

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	7.8	-10.45	0	3	0	30	245.322	3	↓ MOL2 SDF SMILES Flexibase

52920122

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	7.82	-10.45	0	3	0	30	245.322	3	↓ MOL2 SDF SMILES Flexibase

52955384

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	7.94	-11.04	0	4	0	39	289.375	4	↓ MOL2 SDF SMILES Flexibase

52955385

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	7.9	-11.93	0	4	0	39	289.375	4	↓ MOL2 SDF SMILES Flexibase

52955387

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	7.91	-11.88	0	4	0	39	289.375	4	↓ MOL2 SDF SMILES Flexibase

52955389

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	7.95	-11.01	0	4	0	39	289.375	4	↓ MOL2 SDF SMILES Flexibase

54993588

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	8.5	-9.28	0	2	0	20	215.296	2	↓ MOL2 SDF SMILES Flexibase

54993589

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	8.52	-9.24	0	2	0	20	215.296	2	↓ MOL2 SDF SMILES Flexibase

37827631

Analogs

45922844
45922847
45922850
45922854
32819541

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	8.38	-57.24	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	6.44	-16.7	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37827632

Analogs

45922844
45922847
45922850
45922854
32819541

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	8.55	-65.17	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	6.4	-16.89	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37827633

Analogs

45922844
45922847
45922850
45922854
32819541

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	8.43	-53.21	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	6.44	-12.29	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37827634

Analogs

45922844
45922847
45922850
45922854
32819541

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	8.42	-51.87	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	6.43	-11.88	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37828219

Analogs

40162853
40162854
40162855
40162856
32904106

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	8.38	-60.16	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.44	-18.01	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37828220

Analogs

40162853
40162854
40162855
40162856
32904106

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	8.55	-64.17	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.41	-17.44	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37828221

Analogs

40162853
40162854
40162855
40162856
32904106

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	8.43	-52.47	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.44	-12.69	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37828222

Analogs

40162853
40162854
40162855
40162856
32904106

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	8.42	-52.59	0	5	-1	70	288.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.43	-12.89	1	5	0	67	289.331	4	↓ MOL2 SDF SMILES Flexibase

37833359

Analogs

57958070
57958071
57958078
57958079
59195006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.6	-54.72	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.67	-14.67	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833360

Analogs

57958070
57958071
57958078
57958079
59195006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.58	-55.98	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.68	-13.93	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833361

Analogs

57958070
57958071
57958078
57958079
59195006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.65	-52.21	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.66	-10.95	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833362

Analogs

57958070
57958071
57958078
57958079
59195006

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.64	-50.31	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.65	-10.16	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833854

Analogs

40488307
40488308
40488309
59195006
59195008

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	9.46	-57.61	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.53	-15.76	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833855

Analogs

40488307
40488308
40488309
59195006
59195008

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	10.16	-60.93	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.48	-15.47	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833856

Analogs

40488307
40488308
40488309
59195006
59195008

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	9.52	-49.98	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.53	-10.54	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833857

Analogs

40488307
40488308
40488309
59195006
59195008

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	9.58	-50.54	0	4	-1	60	292.742	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.58	-11.25	1	4	0	58	293.75	3	↓ MOL2 SDF SMILES Flexibase

37833886

Analogs

4650972
4650973

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	9.56	-57.14	0	4	-1	60	272.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.63	-15.65	1	4	0	58	273.332	3	↓ MOL2 SDF SMILES Flexibase

37833887

Analogs

4650972
4650973

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	10.22	-65.02	0	4	-1	60	272.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.52	-15.83	1	4	0	58	273.332	3	↓ MOL2 SDF SMILES Flexibase

37833888

Analogs

4650972
4650973

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	9.62	-52.96	0	4	-1	60	272.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.63	-11.29	1	4	0	58	273.332	3	↓ MOL2 SDF SMILES Flexibase

37833889

Analogs

4650972
4650973

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	9.65	-51.32	0	4	-1	60	272.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.65	-10.94	1	4	0	58	273.332	3	↓ MOL2 SDF SMILES Flexibase

37833936

Analogs

48374357
48374358
48374359
48374360

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	9.7	-54.57	0	4	-1	60	337.193	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.77	-14.61	1	4	0	58	338.201	3	↓ MOL2 SDF SMILES Flexibase

37833937

Analogs

48374357
48374358
48374359
48374360

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	9.8	-54.24	0	4	-1	60	337.193	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.83	-13.62	1	4	0	58	338.201	3	↓ MOL2 SDF SMILES Flexibase

37833938

Analogs

48374357
48374358
48374359
48374360

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	9.77	-52.05	0	4	-1	60	337.193	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.77	-10.86	1	4	0	58	338.201	3	↓ MOL2 SDF SMILES Flexibase

37833939

Analogs

48374357
48374358
48374359
48374360

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	9.75	-50.19	0	4	-1	60	337.193	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.75	-10.04	1	4	0	58	338.201	3	↓ MOL2 SDF SMILES Flexibase

37835261

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	10.06	-53.14	0	4	-1	60	327.187	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	8.12	-14.87	1	4	0	58	328.195	3	↓ MOL2 SDF SMILES Flexibase

37835262

Analogs

57304221
57304921
57304926
59195006
59195008

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	10.04	-54.71	0	4	-1	60	327.187	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	8.15	-14.22	1	4	0	58	328.195	3	↓ MOL2 SDF SMILES Flexibase

37835263

Analogs

57304221
57304921
57304926
59195006
59195008

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	10.11	-51.88	0	4	-1	60	327.187	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	8.12	-11.17	1	4	0	58	328.195	3	↓ MOL2 SDF SMILES Flexibase

37835264

Analogs

57304221
57304921
57304926
59195006
59195008

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	10.1	-49.91	0	4	-1	60	327.187	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	8.11	-10.37	1	4	0	58	328.195	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27414
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 27414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27414&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "27414"        

    });
</script>

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